N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C24H29F3N6O2S — CID 171598582

IUPACN-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(S(=O)(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1
InChIInChI=1S/C24H29F3N6O2S/c1-15(2)17-7-9-33(10-8-17)36(34,35)19-5-6-21(16(3)11-19)30-23-28-13-20(24(25,26)27)22(31-23)18-12-29-32(4)14-18/h5-6,11-15,17H,7-10H2,1-4H3,(H,28,30,31)
InChIKeyXXQZOSKFOOCSDW-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.00
Rot. Bonds6

About N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171598582) has the molecular formula C24H29F3N6O2S and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171598582
Molecular FormulaC24H29F3N6O2S
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC NameN-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(S(=O)(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1
InChIInChI=1S/C24H29F3N6O2S/c1-15(2)17-7-9-33(10-8-17)36(34,35)19-5-6-21(16(3)11-19)30-23-28-13-20(24(25,26)27)22(31-23)18-12-29-32(4)14-18/h5-6,11-15,17H,7-10H2,1-4H3,(H,28,30,31)
InChIKeyXXQZOSKFOOCSDW-UHFFFAOYSA-N
XLogP5.00
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952188
6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 170951984
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471
N-[4-(4-ethyl-5-methylhexyl)sulfinyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953678
ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952957
4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
CID 177052267
N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170954031
N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952768
3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170951974
N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171469069
3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535094
N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052010

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 171598582) is N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(S(=O)(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1.
What is the InChIKey of N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XXQZOSKFOOCSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2S/c1-15(2)17-7-9-33(10-8-17)36(34,35)19-5-6-21(16(3)11-19)30-23-28-13-20(24(25,26)27)22(31-23)18-12-29-32(4)14-18/h5-6,11-15,17H,7-10H2,1-4H3,(H,28,30,31).
What are the key properties of N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 522.60 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171598582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).